Reuse & Permissions

It is not necessary to obtain permission to reuse this article or its components as it is available under the terms of the Creative Commons Attribution 4.0 International license. This license permits unrestricted use, distribution, and reproduction in any medium, provided attribution to the author(s) and the published article's title, journal citation, and DOI are maintained. Please note that some figures may have been included with permission from other third parties. It is your responsibility to obtain the proper permission from the rights holder directly for these figures.

Export citation

Export citation

Choose format for download:

Download Citation
  • Open Access

Many-body effects and excitonic corrections in the optical response of two-dimensional metallic MXenes

Claudia Cardoso1,*, Zafer Kandemir2, Pino D'Amico1, Giacomo Sesti1, Kürşat Şendur2, Milorad V. Milošević3,4, and Cem Sevik3,†

  • 1S3 Centre, Nanoscience Institute - National Research Council (CNR-NANO), 41125 Modena, Italy
  • 2Faculty of Engineering and Natural Sciences, Sabanci University, 34956 Istanbul, Turkey
  • 3COMMIT, Department of Physics and NANOlight Center of Excellence, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp, Belgium
  • 4Stavropoulos Center for Complex Quantum Matter, University of Notre Dame, Notre Dame, Indiana, USA

  • *Contact author: claudia.cardoso@nano.cnr.it
  • †Contact author: cem.sevik@uantwerpen.be

Phys. Rev. B 113, 125131 – Published 16 March, 2026

DOI: https://doi.org/10.1103/hyk9-mqpx

Abstract

Describing the electronic and excitonic properties of two-dimensional metallic materials is challenging due to the reduced dielectric screening, which enhances many-body interactions and influences the optical response. In this work, we present a comprehensive study of many-body effects on the optical properties of two-dimensional (2D) metallic MXenes—a large family of emerging layered materials with significant potential for optoelectronic, sensing, and energy-harvesting applications. Using state-of-the-art methods, we explicitly treat intraband transitions and make use of a full frequency description of the screened Coulomb interaction, two aspects that are particularly important when treating many-body effects in metals. Our results reveal that many-body effects substantially modify the band structures of these metallic monolayers, reflecting the limited screening characteristic of atomically thin systems. The GW corrections lead to pronounced changes in the absorption spectra already at the independent-particle level. In contrast, the inclusion of electron-hole interactions through the Bethe-Salpeter equation (BSE) produces comparatively smaller modifications, which we attribute to the finite density of states at the Fermi level in these metallic systems. Overall, our findings highlight the necessity of explicitly accounting for many-body interactions to achieve reliable predictions of the optical properties of 2D metallic materials, and they establish key design principles for MXene-based optoelectronic applications.

View figure in article

Physics Subject Headings (PhySH)

Article Text

Supplemental Material

References (68)

  1. M. Naguib, M. Kurtoglu, V. Presser, J. Lu, J. Niu, M. Heon, L. Hultman, Y. Gogotsi, and M. W. Barsoum, Two-dimensional nanocrystals produced by exfoliation of Ti3AlC2, Adv. Mater. 23, 4248 (2011).
  2. K. Hantanasirisakul and Y. Gogotsi, Electronic and optical properties of 2D transition metal carbides and nitrides (MXenes), Adv. Mater. 30, 1804779 (2018).
  3. Y. Gogotsi and B. Anasori, The rise of MXenes, ACS Nano 13, 8491 (2019).
  4. X. Li, Z. Huang, C. E. Shuck, G. Liang, Y. Gogotsi, and C. Zhi, MXene chemistry, electrochemistry and energy storage applications, Nat. Rev. Chem. 6, 389 (2022).
  5. S. H. Lee, W. Eom, H. Shin, R. B. Ambade, J. H. Bang, H. W. Kim, and T. H. Han, Room-temperature, highly durable Ti3C2Tx MXene/graphene hybrid fibers for NH3 gas sensing, ACS Appl. Mater. Interfaces 12, 10434 (2020).
  6. Y. Ma, N. Liu, L. Li, X. Hu, Z. Zou, J. Wang, S. Luo, and Y. Gao, A highly flexible and sensitive piezoresistive sensor based on MXene with greatly changed interlayer distances, Nat. Commun. 8, 1207 (2017).
  7. Y. Cai, J. Shen, G. Ge, Y. Zhang, W. Jin, W. Huang, J. Shao, J. Yang, and X. Dong, Stretchable Ti3C2Tx MXene/carbon nanotube composite based strain sensor with ultrahigh sensitivity and tunable sensing range, ACS Nano 12, 56 (2018).
  8. Y.-Z. Zhang, K. H. Lee, D. H. Anjum, R. Sougrat, Q. Jiang, H. Kim, and H. N. Alshareef, MXenes stretch hydrogel sensor performance to new limits, Sci. Adv. 4, eaat0098 (2018).
  9. M. Khazaei, V. Wang, C. Sevik, A. Ranjbar, M. Arai, and S. Yunoki, Electronic structures of iMAX phases and their two-dimensional derivatives: A family of piezoelectric materials, Phys. Rev. Mater. 2, 074002 (2018).
  10. Z. L. Lei and B. Guo, 2D material‐based optical biosensor: status and prospect, Adv. Sci. 9, 2102924 (2022).
  11. A. H. Almawgani, M. G. Daher, S. A. Taya, A. T. Hindi, I. Colak, and A. Pal, Detection of blood cancer using a highly sensitive surface plasmon resonance sensor based on MXene 2D nanomaterial, Diam. Relat. Mater. 137, 110142 (2023).
  12. S. Alwarappan, N. Nesakumar, D. Sun, T. Y. Hu, and C. Z. Li, 2D metal carbides and nitrides (MXenes) for sensors and biosensors, Biosens. Bioelectron. 205, 113943 (2022).
  13. B. Anasori, M. R. Lukatskaya, and Y. Gogotsi, 2D metal carbides and nitrides (MXenes) for energy storage, Nat. Rev. Mater. 2, 16098 (2017).
  14. J. Pang, R. G. Mendes, A. Bachmatiuk, L. Zhao, H. Q. Ta, T. Gemming, H. Liu, Z. Liu, and M. H. Rummeli, Applications of 2D MXenes in energy conversion and storage systems, Chem. Soc. Rev. 48, 72 (2019).
  15. J. Nan, X. Guo, J. Xiao, X. Li, W. Chen, W. Wu, H. Liu, Y. Wang, M. Wu, and G. Wang, Nanoengineering of 2D MXene-based materials for energy storage applications, Small 17, 1902085 (2021).
  16. C. Yang, H. Huang, H. He, L. Yang, Q. Jiang, and W. Li, Recent advances in MXene-based nanoarchitectures as electrode materials for future energy generation and conversion applications, Coord. Chem. Rev. 435, 213806 (2021).
  17. H. T. Das, T. E. Balaji, S. Dutta, N. Das, and T. Maiyalagan, Recent advances in MXene as electrocatalysts for sustainable energy generation: A review on surface engineering and compositing of MXene, Int. J. Energy Res. 46, 8625 (2022).
  18. G. Gao, A. P. O'Mullane, and A. Du, 2D MXenes: A new family of promising catalysts for the hydrogen evolution reaction, ACS Catal. 7, 494 (2017).
  19. X. Gao, Y. Zhou, Y. Tan, Z. Cheng, B. Yang, Y. Ma, Z. Shen, and J. Jia, Exploring adsorption behavior and oxidation mechanism of mercury on monolayer Ti2CO2 (MXenes) from first principles, Appl. Surf. Sci. 464, 53 (2019).
  20. T. P. Nguyen, D. M. Tuan Nguyen, D. L. Tran, H. K. Le, D.-V. N. Vo, S. S. Lam, R. S. Varma, M. Shokouhimehr, C. C. Nguyen, and Q. V. Le, MXenes: Applications in electrocatalytic, photocatalytic hydrogen evolution reaction and CO2 reduction, Molecular Catalysis 486, 110850 (2020).
  21. K. Hantanasirisakul, M.-Q. Zhao, P. Urbankowski, J. Halim, B. Anasori, S. Kota, C. E. Ren, M. W. Barsoum, and Y. Gogotsi, Fabrication of Ti3C2Tx MXene transparent thin films with tunable optoelectronic properties, Adv. Electron. Mater. 2, 1600050 (2016).
  22. B. Zhou, M. Su, D. Yang, G. Han, Y. Feng, B. Wang, J. Ma, J. Ma, C. Liu, and C. Shen, Flexible MXene/silver nanowire-based transparent conductive film with electromagnetic interference shielding and electro-photo-thermal performance, ACS Appl. Mater. Interfaces 12, 40859 (2020).
  23. Z. Wang, P. Wang, W. Cao, C. Sun, Z. Song, D. Ji, L. Yang, J. Han, and J. Zhu, Robust, transparent, and conductive AgNW/MXene composite polyurethane self-healing film for electromagnetic interference shielding, J. Mater. Chem. C 10, 17066 (2022).
  24. F. Shahzad, M. Alhabeb, C. B. Hatter, B. Anasori, S. M. Hong, C. M. Koo, and Y. Gogotsi, Electromagnetic interference shielding with 2D transition metal carbides (MXenes), Science 353, 1137 (2016).
  25. M. Han, C. E. Shuck, R. Rakhmanov, D. Parchment, B. Anasori, C. M. Koo, G. Friedman, and Y. Gogotsi, Beyond Ti3C2Tx: MXenes for electromagnetic interference shielding, ACS Nano 14, 5008 (2020).
  26. R. Rakhmanov, C. E. Shuck, J. Al Hourani, S. Ippolito, Y. Gogotsi, and G. Friedman, Ultrathin MXene film interaction with electromagnetic radiation in the microwave range, Appl. Phys. Lett. 123, 204105 (2023).
  27. M. Han and Y. Gogotsi, Perspectives for electromagnetic radiation protection with MXenes, Carbon 204, 17 (2023).
  28. A. Iqbal, F. Shahzad, K. Hantanasirisakul, M.-K. Kim, J. Kwon, J. Hong, H. Kim, D. Kim, Y. Gogotsi, and C. M. Koo, Anomalous absorption of electromagnetic waves by 2D transition metal carbonitride Ti3CNtx (MXene), Science 369, 446 (2020).
  29. G. Kang, G. Kwon, J. Jeon, J. Kwon, M.-K. Kim, J. Hong, A. S. Lee, S. Lee, B. Lee, Y. Kim, M. Lee, S. Choi, I. Jeong, C. Kang, D.-A. Kim, H. Park, Y.-C. Joo, and H. Yeon, Electromagnetic interference shielding using metal and MXene thin films, Nature (London) 647, 356 (2025).
  30. L. Wu, Q. You, Y. Shan, S. Gan, Y. Zhao, X. Dai, and Y. Xiang, Few-layer Ti3C2Tx MXene: A promising surface plasmon resonance biosensing material to enhance the sensitivity, Sens. Actuators, B 277, 210 (2018).
  31. D. Wang, Y. Fang, W. Yu, L. Wang, H. Xie, and Y. Yue, Significant solar energy absorption of MXene Ti3C2Tx nanofluids via localized surface plasmon resonance, Sol. Energy Mater. Sol. Cells 220, 110850 (2021).
  32. G. R. Berdiyorov, Optical properties of functionalized Ti3C2T2 (T = F, O, OH) MXene: First-principles calculations, AIP Adv. 6, 055105 (2016).
  33. H. Lashgari, M. Abolhassani, A. Boochani, S. Elahi, and J. Khodadadi, Electronic and optical properties of 2D graphene-like compounds titanium carbides and nitrides: DFT calculations, Solid State Commun. 195, 61 (2014).
  34. Y. Bai, K. Zhou, N. Srikanth, J. H. L. Pang, X. He, and R. Wang, Dependence of elastic and optical properties on surface terminated groups in two-dimensional MXene monolayers: A first-principles study, RSC Adv. 6, 35731 (2016).
  35. T. Bashir, S. A. Ismail, J. Wang, W. Zhu, J. Zhao, and L. Gao, MXene terminating groups O, –F or –OH, –F or O, –OH, –F, or O, –OH, –Cl? J. Energy Chem. 76, 90 (2023).
  36. Y. Liu, H. Xiao, and W. A. I. Goddard, Schottky-barrier-free contacts with two-dimensional semiconductors by surface-engineered MXenes, J. Am. Chem. Soc. 138, 15853 (2016).
  37. J. H. Mokkath, Crucial influence of surface terminations on the electronic, optical, and vibrational properties of Nb2CTx MXene, Mater. Today Commun. 47, 112967 (2025).
  38. Z. Kandemir, E. Torun, F. Paleari, C. Yelgel, and C. Sevik, Surface termination dependence of electronic and optical properties in Ti2Co2 MXene monolayers, Phys. Rev. Mater. 6, 026001 (2022).
  39. F. Aryasetiawan and O. Gunnarsson, The GW method, Rep. Prog. Phys. 61, 237 (1998).
  40. A. Marini, G. Onida, and R. Del Sole, Quasiparticle electronic structure of copper in the GW approximation, Phys. Rev. Lett. 88, 016403 (2001).
  41. D. A. Leon, A. Ferretti, D. Varsano, E. Molinari, and C. Cardoso, Efficient full frequency GW for metals using a multipole approach for the dielectric screening, Phys. Rev. B 107, 155130 (2023).
  42. K. Kolwas and A. Derkachova, Impact of the interband transitions in gold and silver on the dynamics of propagating and localized surface plasmons, Nanomaterials 10, 1411 (2020).
  43. P. D'Amico, M. Gibertini, D. Prezzi, D. Varsano, A. Ferretti, N. Marzari, and E. Molinari, Intrinsic edge excitons in two-dimensional MoS2, Phys. Rev. B 101, 161410(R) (2020).
  44. K.-H. Lee and K. J. Chang, First-principles study of the optical properties and the dielectric response of Al, Phys. Rev. B 49, 2362 (1994).
  45. D. Y. Qiu, H. Felipe, and S. G. Louie, Screening and many-body effects in two-dimensional crystals: Monolayer MoS2, Phys. Rev. B 93, 235435 (2016).
  46. F. Hüser, T. Olsen, and K. S. Thygesen, How dielectric screening in two-dimensional crystals affects the convergence of excited-state calculations: Monolayer MoS2, Phys. Rev. B 88, 245309 (2013).
  47. F. A. Rasmussen, P. S. Schmidt, K. T. Winther, and K. S. Thygesen, Efficient many-body calculations for two-dimensional materials using exact limits for the screened potential: Band gaps of MoS2, h-BN, and phosphorene, Phys. Rev. B 94, 155406 (2016).
  48. F. H. da Jornada, D. Y. Qiu, and S. G. Louie, Nonuniform sampling schemes of the Brillouin zone for many-electron perturbation-theory calculations in reduced dimensionality, Phys. Rev. B 95, 035109 (2017).
  49. W. Xia, W. Gao, G. Lopez-Candales, Y. Wu, W. Ren, W. Zhang, and P. Zhang, Combined subsampling and analytical integration for efficient large-scale GW calculations for 2D systems, npj Comput. Mater. 6, 118 (2020).
  50. A. Guandalini, P. D'Amico, A. Ferretti, and D. Varsano, Efficient GW calculations in two-dimensional materials through a stochastic integration of the screened potential, npj Comput. Mater. 9, 44 (2023).
  51. G. Sesti, A. Guandalini, A. Ferretti, P. D'Amico, C. Cardoso, M. Rontani, and D. Varsano, Efficient GW calculations for metals from an accurate ab initio polarizability, arXiv:2508.06930.
  52. Z. Kandemir, P. D'Amico, G. Sesti, C. Cardoso, M. V. Milošević, and C. Sevik, Optical properties of metallic MXene multilayers through advanced first-principles calculations, Phys. Rev. Mater. 8, 075201 (2024).
  53. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, et al., QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials, J. Phys.: Condens. Matter 21, 395502 (2009).
  54. P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. B. Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, et al., Advanced capabilities for materials modeling with Quantum ESPRESSO, J. Phys.: Condens. Matter 29, 465901 (2017).
  55. J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77, 3865 (1996) .
  56. M. van Setten, M. Giantomassi, E. Bousquet, M. Verstraete, D. Hamann, X. Gonze, and G.-M. Rignanese, The pseudodojo: Training and grading a 85 element optimized norm-conserving pseudopotential table, Comput. Phys. Commun. 226, 39 (2018).
  57. A. Marini, C. Hogan, M. Grüning, and D. Varsano, Yambo: An ab initio tool for excited state calculations, Comput. Phys. Commun. 180, 1392 (2009).
  58. D. Sangalli, A. Ferretti, H. Miranda, C. Attaccalite, I. Marri, E. Cannuccia, P. Melo, M. Marsili, F. Paleari, A. Marrazzo, et al., Many-body perturbation theory calculations using the Yambo code, J. Phys.: Condens. Matter 31, 325902 (2019).
  59. M. S. Hybertsen and S. G. Louie, Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies, Phys. Rev. B 34, 5390 (1986).
  60. D. A. Leon, C. Cardoso, T. Chiarotti, D. Varsano, E. Molinari, and A. Ferretti, Frequency dependence in GW made simple using a multipole approximation, Phys. Rev. B 104, 115157 (2021).
  61. See Supplemental Material at http://link.aps.org/supplemental/10.1103/hyk9-mqpx for the DFT and GW band structures and polarisability plots, computed at different levels of theory. In particular, we assess the convergence of the results with respect to the k grid and compare results computed with and without the W-av method, described in the main text.
  62. V. Kamysbayev, A. S. Filatov, H. Hu, X. Rui, F. Lagunas, D. Wang, R. F. Klie, and D. V. Talapin, Covalent surface modifications and superconductivity of two-dimensional metal carbide MXenes, Science 369, 979 (2020).
  63. K. Wang, H. Jin, H. Li, Z. Mao, L. Tang, D. Huang, J.-H. Liao, and J. Zhang, Role of surface functional groups to superconductivity in Nb2C-MXene: Experiments and density functional theory calculations, Surf. Interfaces 29, 101711 (2022).
  64. G. Guan and F. Guo, A review of Nb2CTx MXene: Synthesis, properties and applications, Batteries 9, 235 (2023).
  65. S. Gao, Y. Liang, C. D. Spataru, and L. Yang, Dynamical excitonic effects in doped two-dimensional semiconductors, Nano Lett. 16, 5568 (2016).
  66. F. Liu, M. E. Ziffer, K. R. Hansen, J. Wang, and X. Zhu, Direct determination of band-gap renormalization in the photoexcited monolayer MoS2, Phys. Rev. Lett. 122, 246803 (2019) .
  67. L. Hedin, New method for calculating the one-particle Green's function with application to the electron-gas problem, Phys. Rev. 139, A796 (1965).
  68. B. Farid, R. Daling, D. Lenstra, and W. van Haeringen, GW approach to the calculation of electron self-energies in semiconductors, Phys. Rev. B 38, 7530 (1988).

Outline

Information

Sign In to Your Journals Account

Filter

Filter

Article Lookup

Enter a citation